iterations/neb0_image03_iter64.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.848467799586 0.307210879673 0.0630487693458} Si1 1 0.0 1
14 {} {0.848881833087 0.38526331368 0.444880180955} Si2 2 0.0 1
14 {} {0.0984446861997 0.307092265182 0.193139647066} Si3 3 0.0 1
14 {} {0.0986325503809 0.383343464817 0.318097182935} Si4 4 0.0 1
14 {} {0.856072473065 0.540954652357 0.436773131126} Si5 5 0.0 1
14 {} {0.103343916496 0.537497352619 0.307474440461} Si6 6 0.0 1
14 {} {0.850586269325 0.458938206861 0.0645765728733} Si7 7 0.0 1
14 {} {0.845206252754 0.229347725794 0.442137814457} Si8 8 0.0 1
14 {} {0.0995049810933 0.458478053184 0.193088072864} Si9 9 0.0 1
14 {} {0.0950969615788 0.228597951259 0.314032346216} Si10 10 0.0 1
8 {} {0.353706617212 0.592940563969 0.522687108593} O1 11 0.0 1
14 {} {0.332240428436 0.657289694017 0.52843296961} Si11 12 0.0 1
8 {} {0.110989719599 0.589763943114 0.211878513998} O2 13 0.0 1
1 {} {0.0112651373993 0.593352591991 0.151328371737} H1 14 0.0 1
8 {} {0.334228449636 0.177994653694 0.541102363136} O3 15 0.0 1
1 {} {0.933247367279 0.174775892239 0.601513846479} H2 16 0.0 1
8 {} {0.0839233377796 0.176895064559 0.216054187546} O4 17 0.0 1
1 {} {0.18282410275 0.173352543305 0.155850218898} H3 18 0.0 1
14 {} {0.848935002628 0.307719808016 0.564634753811} Si12 19 0.0 1
14 {} {0.849441071797 0.383904240107 0.939048289695} Si13 20 0.0 1
14 {} {0.0990656058601 0.308354704264 0.693856109101} Si14 21 0.0 1
14 {} {0.0994297736552 0.386594059372 0.812239357898} Si15 22 0.0 1
14 {} {0.850905878751 0.537805699102 0.949050424097} Si16 23 0.0 1
14 {} {0.102061263102 0.541560769682 0.824714552371} Si17 24 0.0 1
14 {} {0.850077528778 0.463968417776 0.562904300222} Si18 25 0.0 1
14 {} {0.845154330309 0.228515255549 0.942573362748} Si19 26 0.0 1
14 {} {0.0991194540469 0.465330637929 0.693369027479} Si20 27 0.0 1
14 {} {0.0952823074233 0.229465843192 0.814793548755} Si21 28 0.0 1
8 {} {0.362927492443 0.588784730447 0.0474333710389} O5 29 0.0 1
1 {} {0.262323446319 0.593849627773 0.106405247923} H4 30 0.0 1
8 {} {0.12559604081 0.598958156723 0.753607804236} O6 31 0.0 1
1 {} {0.0279249687553 0.62209282796 0.735988282679} H5 32 0.0 1
8 {} {0.334066906673 0.176905238034 0.0410284599929} O7 33 0.0 1
1 {} {0.933008705066 0.173445297889 0.101172677891} H6 34 0.0 1
8 {} {0.0842753330075 0.178573392385 0.714569020186} O8 35 0.0 1
1 {} {0.183570103519 0.17502837407 0.654528160889} H7 36 0.0 1
14 {} {0.348310302388 0.30706068256 0.0630321193552} Si22 37 0.0 1
14 {} {0.348784397468 0.385428464208 0.444590655825} Si23 38 0.0 1
14 {} {0.598301342039 0.30718283 0.193146967772} Si24 39 0.0 1
14 {} {0.599041880869 0.383595716281 0.317903525696} Si25 40 0.0 1
14 {} {0.353946372188 0.540009620718 0.434320397115} Si26 41 0.0 1
14 {} {0.606509652641 0.538331110826 0.308695648662} Si27 42 0.0 1
14 {} {0.350514030486 0.458034453693 0.0671365124572} Si28 43 0.0 1
14 {} {0.345144779285 0.229296022024 0.442013548485} Si29 44 0.0 1
14 {} {0.601859065046 0.459014932768 0.19342135928} Si30 45 0.0 1
14 {} {0.595146340274 0.228658847773 0.314074881869} Si31 46 0.0 1
8 {} {0.853959601188 0.593531697378 0.527295529601} O9 47 0.0 1
1 {} {0.938688271213 0.622211139537 0.518490550634} H8 48 0.0 1
8 {} {0.614379521372 0.590154956667 0.211985884785} O10 49 0.0 1
1 {} {0.513100678416 0.594015518002 0.152717669763} H9 50 0.0 1
8 {} {0.834052196102 0.178088217424 0.541333134296} O11 51 0.0 1
1 {} {0.433369113345 0.174519901933 0.601253513286} H10 52 0.0 1
8 {} {0.58421448044 0.176992482018 0.215984533765} O12 53 0.0 1
1 {} {0.68309873094 0.173515434962 0.155725013844} H11 54 0.0 1
14 {} {0.348657265898 0.307803761319 0.564180320649} Si32 55 0.0 1
14 {} {0.349205793197 0.383691246182 0.93937321534} Si33 56 0.0 1
14 {} {0.598575484632 0.307916048014 0.693469771804} Si34 57 0.0 1
14 {} {0.599185328373 0.385801364007 0.812417462317} Si35 58 0.0 1
14 {} {0.350605552539 0.536519226393 0.952267218718} Si36 59 0.0 1
14 {} {0.598393898329 0.539415346992 0.824464166058} Si37 60 0.0 1
14 {} {0.348880648502 0.463822090821 0.563296657967} Si38 61 0.0 1
14 {} {0.34514889402 0.228461080494 0.942665879803} Si39 62 0.0 1
14 {} {0.599377644713 0.464089579303 0.69253552733} Si40 63 0.0 1
14 {} {0.595077779544 0.229276457371 0.814744552935} Si41 64 0.0 1
8 {} {0.86177480901 0.589978753144 0.0448411784789} O13 65 0.0 1
1 {} {0.761550767593 0.594235043247 0.104820126939} H12 66 0.0 1
8 {} {0.593872792051 0.594319635135 0.743571738391} O14 67 0.0 1
14 {} {0.59701984781 0.658959288661 0.743253271621} Si42 68 0.0 1
8 {} {0.834099541311 0.176947980964 0.0409385535247} O15 69 0.0 1
1 {} {0.432970735189 0.173443247351 0.101265836837} H13 70 0.0 1
8 {} {0.584190509651 0.178302887145 0.714770664875} O16 71 0.0 1
1 {} {0.683437919944 0.17491083212 0.654629692209} H14 72 0.0 1
7 {} {0.449445965166 0.683716633791 0.643956603771} N 73 0.0 1
1 {} {0.438470828455 0.725887560861 0.650532394561} H16 74 0.0 1
9 {} {0.797732668318 0.674869504416 0.718395893766} F4 75 0.0 1
9 {} {0.365210586743 0.679915603223 0.39302500527} F5 76 0.0 1
9 {} {0.560213066483 0.679422046441 0.880283753987} F3 77 0.0 1
9 {} {0.124975221548 0.66778415598 0.546458491752} F1 78 0.0 1
9 {} {0.454451155662 0.785796231796 0.639634442956} F2 79 0.0 1
9 {} {0.581269019687 0.765560788058 0.513325016305} F6 80 0.0 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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@end
@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end